Salinilactone C

Details

• Internal ID: 8a0af1fb-32d1-461e-8e6e-52c457dc594c
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
• InChI: InChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3/t8-,11-/m0/s1
• InChI Key: NJQWHNPHQHOGBD-KWQFWETISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.7100	71.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8359	83.59%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	-	0.8878	88.78%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.7931	79.31%
CYP3A4 substrate	-	0.5371	53.71%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8384	83.84%
CYP3A4 inhibition	-	0.9362	93.62%
CYP2C9 inhibition	-	0.8535	85.35%
CYP2C19 inhibition	-	0.8527	85.27%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.8752	87.52%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.9633	96.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6721	67.21%
Eye corrosion	-	0.9479	94.79%
Eye irritation	+	0.5957	59.57%
Skin irritation	-	0.7113	71.13%
Skin corrosion	-	0.8447	84.47%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8657	86.57%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.7859	78.59%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6695	66.95%
Acute Oral Toxicity (c)	III	0.5914	59.14%
Estrogen receptor binding	-	0.8406	84.06%
Androgen receptor binding	-	0.7896	78.96%
Thyroid receptor binding	-	0.6986	69.86%
Glucocorticoid receptor binding	-	0.6623	66.23%
Aromatase binding	-	0.7836	78.36%
PPAR gamma	-	0.6002	60.02%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9392	93.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.94%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.20%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.50%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.96%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.78%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.44%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591555
• LOTUS: LTS0217140
• wikiData: Q105180272